PC-Compounds ::= {
  {
    id {
      id cid 4107
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        17,
        17,
        17
      },
      aid2 {
        8,
        10,
        7,
        24,
        9,
        16,
        11,
        17,
        16,
        16,
        31,
        32,
        8,
        9,
        18,
        19,
        20,
        21,
        22,
        11,
        12,
        13,
        14,
        23,
        15,
        25,
        15,
        26,
        27,
        28,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 8,
        bottom 9,
        below 18,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { 8874, 10, -4 },
              { -16689, 10, -4 },
              { -38435, 10, -4 },
              { 28936, 10, -4 },
              { -52135, 10, -4 },
              { -60376, 10, -4 },
              { -14728, 10, -4 },
              { -2561, 10, -4 },
              { -27284, 10, -4 },
              { 20908, 10, -4 },
              { 31138, 10, -4 },
              { 23452, 10, -4 },
              { 43586, 10, -4 },
              { 35899, 10, -4 },
              { 45965, 10, -4 },
              { -50425, 10, -4 },
              { 23874, 10, -4 },
              { -13046, 10, -4 },
              { -1361, 10, -4 },
              { -3945, 10, -4 },
              { -2935, 10, -3 },
              { -25926, 10, -4 },
              { 15986, 10, -4 },
              { -8539, 10, -4 },
              { 51478, 10, -4 },
              { 37777, 10, -4 },
              { 55661, 10, -4 },
              { 14104, 10, -4 },
              { 30837, 10, -4 },
              { 22661, 10, -4 },
              { -58463, 10, -4 },
              { -69948, 10, -4 }
            },
            y {
              { -1709, 10, -4 },
              { -9312, 10, -4 },
              { -3665, 10, -4 },
              { -19851, 10, -4 },
              { 1418, 10, -3 },
              { -7256, 10, -4 },
              { -2816, 10, -4 },
              { 626, 10, -3 },
              { 5128, 10, -4 },
              { 2598, 10, -4 },
              { -6447, 10, -4 },
              { 16358, 10, -4 },
              { -1848, 10, -4 },
              { 20956, 10, -4 },
              { 11854, 10, -4 },
              { 2176, 10, -4 },
              { -26604, 10, -4 },
              { -10736, 10, -4 },
              { 11699, 10, -4 },
              { 1338, 10, -3 },
              { 12415, 10, -4 },
              { 10402, 10, -4 },
              { 23797, 10, -4 },
              { -14213, 10, -4 },
              { -8881, 10, -4 },
              { 31625, 10, -4 },
              { 15434, 10, -4 },
              { -22588, 10, -4 },
              { -25815, 10, -4 },
              { -37179, 10, -4 },
              { -17088, 10, -4 },
              { -4685, 10, -4 }
            },
            z {
              { -7491, 10, -4 },
              { -15925, 10, -4 },
              { 1091, 10, -4 },
              { -1072, 10, -4 },
              { 5973, 10, -4 },
              { 4841, 10, -4 },
              { -3344, 10, -4 },
              { -4585, 10, -4 },
              { 66, 10, -4 },
              { -3338, 10, -4 },
              { -64, 10, -4 },
              { -2198, 10, -4 },
              { 4236, 10, -4 },
              { 2102, 10, -4 },
              { 5319, 10, -4 },
              { 4127, 10, -4 },
              { 10263, 10, -4 },
              { 4041, 10, -4 },
              { 4872, 10, -4 },
              { -12809, 10, -4 },
              { -787, 10, -3 },
              { 958, 10, -3 },
              { -4843, 10, -4 },
              { -17968, 10, -4 },
              { 6752, 10, -4 },
              { 289, 10, -3 },
              { 8653, 10, -4 },
              { 13144, 10, -4 },
              { 18674, 10, -4 },
              { 7756, 10, -4 },
              { 3231, 10, -4 },
              { 7, 10, -1 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000100B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 56292, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35531, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10354089 29 18342740736552672280",
                  "10912923 1 18060418015371461587",
                  "11089746 13 17561073735363854072",
                  "114674 6 17822856364363845962",
                  "12107183 9 17763467218978462905",
                  "12236239 1 18060700597705877589",
                  "12251169 10 18342455945776650972",
                  "12507560 40 18261951856243601037",
                  "12596602 18 18273501178206068139",
                  "12670546 56 18409448051533872561",
                  "12892183 10 18408047303753156549",
                  "13167823 11 18413107269159931951",
                  "13533116 47 18334861572025150931",
                  "13675066 3 18040718056730419237",
                  "13785724 45 17551803520839031055",
                  "14252887 29 17749107768580685424",
                  "17834072 33 18341330071929742659",
                  "1813 80 16515689926988451767",
                  "18222031 100 15574716923987404079",
                  "19050596 39 18341887537009382612",
                  "20432913 95 17968101906474679131",
                  "20645477 70 18412829057809655798",
                  "21065199 12 18334295336342529133",
                  "212847 35 17704072893135442761",
                  "22224240 67 18262793086213722480",
                  "23048698 100 18201725041447841168",
                  "23402539 116 17418087720286968181",
                  "23557571 272 16226038955664138822",
                  "239999 70 18342184353825903414",
                  "33824 294 18333448738227536850",
                  "3421961 26 18263923233585193186",
                  "42 15 18260831483964734941",
                  "42630746 31 18408322189807111938",
                  "4340502 62 18335424599108629019",
                  "474 4 18336827610384647464",
                  "5104073 3 18340480183421500266",
                  "5374978 207 18412826888814299929",
                  "633830 44 18270679913142540996",
                  "8272917 22 18411984654781368262",
                  "9999458 23 18334577971429707156"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 31552, 10, -2 },
                  { 1224, 10, -2 },
                  { 203, 10, -2 },
                  { 9, 10, -1 },
                  { 1754, 10, -2 },
                  { 82, 10, -2 },
                  { -14, 10, -2 },
                  { -183, 10, -2 },
                  { 357, 10, -2 },
                  { -251, 10, -2 },
                  { 47, 10, -2 },
                  { 15, 10, -2 },
                  { 19, 10, -2 },
                  { -37, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 640835, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1833, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              365,
              50,
              302,
              193,
              204,
              366,
              347,
              24,
              85,
              230,
              152,
              146,
              119,
              110,
              343,
              160,
              352,
              326,
              138,
              278,
              94,
              18,
              308,
              151,
              295,
              314,
              186,
              236,
              271,
              280,
              276,
              319,
              289,
              196,
              261,
              182,
              379,
              386,
              300,
              87,
              296,
              303,
              70,
              199,
              137,
              171,
              212,
              69,
              17,
              238,
              161,
              29,
              4,
              340,
              369,
              159,
              114,
              208,
              363,
              11,
              272,
              6,
              55,
              245,
              37,
              232,
              297,
              265,
              140,
              292,
              279,
              353,
              249,
              154,
              227,
              240,
              26,
              205,
              385,
              370,
              214,
              364,
              116,
              21,
              99,
              157,
              202,
              274,
              336,
              118,
              316,
              156,
              144,
              128,
              282,
              242,
              324,
              121,
              291,
              34,
              269,
              25,
              3,
              93,
              284,
              219,
              31,
              131,
              124,
              97,
              266,
              139,
              108,
              327,
              362,
              391,
              371,
              264,
              79,
              389,
              275,
              332,
              184,
              53,
              283,
              117,
              47,
              375,
              49,
              226,
              358,
              48,
              367,
              361,
              209,
              195,
              317,
              323,
              98,
              224,
              181,
              377,
              189,
              57,
              129,
              342,
              122,
              134,
              306,
              88,
              258,
              175,
              211,
              281,
              147,
              359,
              46,
              28,
              60,
              126,
              337,
              311,
              10,
              73,
              206,
              80,
              150,
              67,
              200,
              194,
              267,
              287,
              148,
              263,
              190,
              268,
              61,
              339,
              257,
              355,
              65,
              51,
              183,
              349,
              338,
              259,
              20,
              62,
              185,
              390,
              16,
              166,
              262,
              132,
              191,
              125,
              30,
              376,
              92,
              304,
              120,
              213,
              329,
              241,
              153,
              155,
              105,
              123,
              163,
              89,
              243,
              368,
              255,
              109,
              43,
              100,
              334,
              346,
              233,
              360,
              357,
              12,
              38,
              207,
              23,
              218,
              231,
              178,
              39,
              2,
              106,
              33,
              273,
              32,
              384,
              239,
              40,
              143,
              177,
              101,
              162,
              102,
              74,
              246,
              142,
              313,
              305,
              290,
              373,
              111,
              380,
              149,
              250,
              234,
              82,
              7,
              383,
              83,
              112,
              221,
              91,
              167,
              220,
              158,
              285,
              372,
              298,
              95,
              103,
              165,
              253,
              378,
              35,
              354,
              174,
              90,
              387,
              173,
              56,
              5,
              247,
              254,
              41,
              318,
              312,
              192,
              8,
              168,
              341,
              66,
              176,
              42,
              54,
              335,
              180,
              322,
              237,
              141,
              14,
              248,
              58,
              348,
              286,
              96,
              244,
              75,
              217,
              225,
              256,
              307,
              198,
              294,
              344,
              68,
              113,
              71,
              9,
              52,
              188,
              130,
              84,
              210,
              351,
              115,
              86,
              44,
              77,
              13,
              27,
              270,
              229,
              251,
              172,
              310,
              104,
              215,
              135,
              36,
              72,
              277,
              260,
              81,
              293,
              331,
              76,
              63,
              127,
              164,
              223,
              228,
              197,
              170,
              309,
              15,
              388,
              382,
              299,
              133,
              330,
              288,
              315,
              325,
              252,
              78,
              59,
              169,
              201,
              107,
              301,
              321,
              136,
              374,
              333,
              187,
              381,
              64,
              222,
              356,
              145,
              235,
              328,
              19,
              350,
              22,
              345,
              320,
              203,
              179,
              45,
              216
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.36",
          "10 0.08",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.78",
          "17 0.28",
          "2 -0.68",
          "23 0.15",
          "24 0.4",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.43",
          "31 0.37",
          "32 0.37",
          "4 -0.36",
          "5 -0.57",
          "6 -0.8",
          "7 0.28",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 7, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "6 10 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}